Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-3.1228,2.0414,1.0847;2.194,.5166,-.1006;.1021,2.4088,1.8135;-.0777,.8526,.1708;-.6711,-.3463,-.3248;-.3603,-1.5732,.2752;-1.5067,-.2684,-1.448;.5208,-1.7108,1.4921;-1.8216,1.0467,-2.1176;1.1126,1.3061,-.4929;-.9072,-2.7283,-.2744;-2.0246,-1.451,-1.9637;4.4959,-.0711,-.2789;3.3993,.872,-.7292;-1.7276,-2.6722,-1.3849;-.5021,1.4971,1.3023;4.2721,-1.5229,-.6849;-.241,-2.1803,2.7309;-3.2796,1.2072,-2.5339;-1.8467,1.0612,1.8642;5.4152,-2.4287,-.2493;1.0456,-.7842,1.7099;1.3036,-2.4391,1.2637;-1.1811,1.1554,-2.9995;-1.5619,1.8707,-1.4548;1.2733,2.3605,-.2472;.9553,1.226,-1.5776;-.6714,-3.6878,.1709;-2.6675,-1.4201,-2.8335;4.608,.0019,.807;5.4375,.2868,-.7068;3.6722,1.9082,-.4817;3.294,.8238,-1.8247;-2.1342,-3.5829,-1.8051;3.3328,-1.8826,-.26;4.1542,-1.5795,-1.7715;-1.0076,-1.4663,3.0329;.4379,-2.3028,3.5748;-.7377,-3.1365,2.5649;-3.9432,1.0698,-1.6814;-3.5755,.5009,-3.3091;-3.4478,2.2078,-2.9313;-2.0939,.0177,1.6948;-1.8658,1.2795,2.9287;6.3642,-2.1102,-.6842;5.2451,-3.4613,-.5543;5.535,-2.4223,.8354; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1317 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1026 ENuc 1962.5600728049 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.684e-06 Time for diagonalization 0.547 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.904 sec Total time needed 1.522 sec 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-3.1228,2.0414,1.0847;2.194,.5166,-.1006;.1021,2.4088,1.8135;-.0777,.8526,.1708;-.6711,-.3463,-.3248;-.3603,-1.5732,.2752;-1.5067,-.2684,-1.448;.5208,-1.7108,1.4921;-1.8216,1.0467,-2.1176;1.1126,1.3061,-.4929;-.9072,-2.7283,-.2744;-2.0246,-1.451,-1.9637;4.4959,-.0711,-.2789;3.3993,.872,-.7292;-1.7276,-2.6722,-1.3849;-.5021,1.4971,1.3023;4.2721,-1.5229,-.6849;-.241,-2.1803,2.7309;-3.2796,1.2072,-2.5339;-1.8467,1.0612,1.8642;5.4152,-2.4287,-.2493;1.0456,-.7842,1.7099;1.3036,-2.4391,1.2637;-1.1811,1.1554,-2.9995;-1.5619,1.8707,-1.4548;1.2733,2.3605,-.2472;.9553,1.226,-1.5776;-.6714,-3.6878,.1709;-2.6675,-1.4201,-2.8335;4.608,.0019,.807;5.4375,.2868,-.7068;3.6722,1.9082,-.4817;3.294,.8238,-1.8247;-2.1342,-3.5829,-1.8051;3.3328,-1.8826,-.26;4.1542,-1.5795,-1.7715;-1.0076,-1.4663,3.0329;.4379,-2.3028,3.5748;-.7377,-3.1365,2.5649;-3.9432,1.0698,-1.6814;-3.5755,.5009,-3.3091;-3.4478,2.2078,-2.9313;-2.0939,.0177,1.6948;-1.8658,1.2795,2.9287;6.3642,-2.1102,-.6842;5.2451,-3.4613,-.5543;5.535,-2.4223,.8354; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 285.64039999999983 AuxInfo=1/0/N:21,18,19,17,8,9,13,15,11,12,14,20,10,6,7,16,5,1,4,3,2/E:(2,3)(5,6)(9,10)(14,15)/CRV:8.3,9.3,10.3,14.3,15.3,16.3,17.3,20.1/rA:47nClOO1NC3C3C3CCCC3C3CCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s7;s2s4;s6;s7;;s2s13;s11s12;s3s4;s13;s8;s9;s1s16;s17;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s14;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:-3.1228,2.0414,1.0847;2.194,.5166,-.1006;.1021,2.4088,1.8135;-.0777,.8526,.1708;-.6711,-.3463,-.3248;-.3603,-1.5732,.2752;-1.5067,-.2684,-1.448;.5208,-1.7108,1.4921;-1.8216,1.0467,-2.1176;1.1126,1.3061,-.4929;-.9072,-2.7283,-.2744;-2.0246,-1.451,-1.9637;4.4959,-.0711,-.2789;3.3993,.872,-.7292;-1.7276,-2.6722,-1.3849;-.5021,1.4971,1.3023;4.2721,-1.5229,-.6849;-.241,-2.1803,2.7309;-3.2796,1.2072,-2.5339;-1.8467,1.0612,1.8642;5.4152,-2.4287,-.2493;1.0456,-.7842,1.7099;1.3036,-2.4391,1.2637;-1.1811,1.1554,-2.9995;-1.5619,1.8707,-1.4548;1.2733,2.3605,-.2472;.9553,1.226,-1.5776;-.6714,-3.6878,.1709;-2.6675,-1.4201,-2.8335;4.608,.0019,.807;5.4375,.2868,-.7068;3.6722,1.9082,-.4817;3.294,.8238,-1.8247;-2.1342,-3.5829,-1.8051;3.3328,-1.8826,-.26;4.1542,-1.5795,-1.7715;-1.0076,-1.4663,3.0329;.4379,-2.3028,3.5748;-.7377,-3.1365,2.5649;-3.9432,1.0698,-1.6814;-3.5755,.5009,-3.3091;-3.4478,2.2078,-2.9313;-2.0939,.0177,1.6948;-1.8658,1.2795,2.9287;6.3642,-2.1102,-.6842;5.2451,-3.4613,-.5543;5.535,-2.4223,.8354; -1328.97549763 1962.56007280 -3291.53557043 -5716.13079068 2424.59522025 -2653.28157437 1324.30607674 2.00352594 83.999919329525 83.999919329525 167.999838659051 -107.424727338689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.0590 -523.6275 -522.5970 -393.5135 -282.7798 -281.9324 -281.4811 -280.9734 -280.9024 -280.2035 -280.1945 -279.8993 -279.7746 -279.7685 -279.7610 -279.7187 -279.5463 -279.5165 -279.4463 -279.3542 -279.2560 -260.3207 -199.1660 -198.9146 -198.9100 -32.2390 -31.7012 -29.2080 -26.8185 -26.6615 -25.2507 -25.0212 -24.3753 -23.5522 -23.2210 -22.8196 -22.5820 -21.3265 -20.7671 -20.5055 -20.1492 -19.8045 -18.8335 -18.4314 -18.1879 -17.3957 -17.0356 -16.7315 -16.1647 -16.0230 -15.7946 -15.2524 -15.1440 -15.0894 -14.8258 -14.8099 -14.5695 -14.5177 -14.4159 -14.1924 -13.9810 -13.6363 -13.3074 -13.2023 -13.0969 -13.0381 -12.8478 -12.7492 -12.6356 -12.2926 -12.0802 -12.0229 -11.7428 -11.7052 -11.6056 -11.4656 -11.2802 -11.2074 -10.8380 -10.1398 -9.8558 -9.6905 -9.1558 -9.0487 1.2860 1.4776 1.7596 2.8480 3.2151 3.3039 3.4280 3.7403 3.8137 4.0643 4.1427 4.2732 4.4522 4.4860 4.7351 4.8393 4.8520 5.1262 5.1677 5.1911 5.3010 5.4237 5.5102 5.6327 5.7664 5.8592 6.0233 6.1957 6.2010 6.2975 6.4041 6.6194 6.6468 6.6918 6.8162 6.9715 7.0077 7.0262 7.4073 7.5790 7.6363 7.8013 7.8689 8.1275 8.1364 8.2947 8.4058 8.5907 8.6690 8.7274 8.8648 8.9206 8.9698 9.2870 9.3867 9.6001 9.6277 9.7439 9.8356 10.0295 10.1983 10.2755 10.4447 10.6455 10.7015 10.8519 11.0971 11.2730 11.3871 11.3937 11.6365 11.7392 11.7718 12.0297 12.0776 12.2963 12.3049 12.4188 12.4721 12.5756 12.6498 12.7037 12.8613 12.9967 13.1202 13.1658 13.3874 13.4355 13.5742 13.6676 13.6998 13.7913 13.9680 14.0356 14.1283 14.2103 14.2651 14.3274 14.3389 14.5232 14.6114 14.6400 14.7451 14.9118 14.9445 15.0375 15.1463 15.1795 15.2163 15.4014 15.4351 15.5520 15.6836 15.7490 15.7855 15.9027 15.9356 16.0591 16.2047 16.2657 16.5203 16.6036 16.7363 16.8788 17.1651 17.2730 17.3805 17.4269 17.6021 17.7673 17.8800 18.0977 18.2949 18.4912 18.5373 18.7449 18.8215 19.0183 19.1286 19.3663 19.5721 19.7175 19.9999 20.3057 20.3981 20.5933 20.7049 20.7616 20.9799 21.0143 21.2202 21.4845 21.5435 21.6645 21.8406 22.0602 22.3050 22.4779 22.5928 22.9060 23.0409 23.1428 23.1610 23.4891 23.6301 23.8143 24.0725 24.1763 24.4183 24.5402 24.6262 24.8320 24.9551 25.1029 25.1965 25.2662 25.3977 25.6194 25.8148 25.8340 26.1178 26.3154 26.3915 26.4605 26.8621 27.1042 27.1626 27.4348 27.4954 27.7741 27.8059 27.9200 28.1855 28.3827 28.6334 28.7554 28.8678 28.8896 29.0027 29.1776 29.4444 29.5588 29.5974 29.7293 29.8113 29.9010 30.1071 30.2351 30.3301 30.4461 30.7335 30.8880 30.9273 31.0558 31.1554 31.2738 31.4704 31.6069 31.7256 32.0081 32.2022 32.4518 32.5082 32.6293 32.6659 32.8571 32.9811 33.0987 33.1917 33.4527 33.6266 33.9039 34.0127 34.1218 34.3832 34.5307 34.6802 34.7390 34.8473 35.0400 35.2000 35.2736 35.4478 35.6043 35.6919 35.8761 36.0905 36.2177 36.2632 36.4596 36.5836 36.7233 36.7751 37.0570 37.1938 37.2694 37.3961 37.4959 37.8279 37.8828 38.0113 38.3289 38.6497 38.7641 39.0419 39.1704 39.2331 39.4039 39.6764 39.8457 39.9446 39.9959 40.2060 40.3178 40.3818 40.5169 40.8086 41.0426 41.1827 41.2188 41.3591 41.4594 41.5781 41.7903 41.9099 41.9924 42.1082 42.2045 42.3121 42.5165 42.6176 42.6769 42.8471 42.9449 43.0289 43.1152 43.3297 43.3706 43.5699 43.6091 43.8440 44.0021 44.1353 44.2049 44.4144 44.5979 44.7594 44.8812 45.0029 45.0726 45.3257 45.5792 45.6740 45.8352 46.0057 46.2269 46.3915 46.4962 46.5751 46.7143 46.9901 47.1045 47.3147 47.5674 47.7082 47.9201 48.0574 48.3995 48.5040 48.7408 49.0860 49.1306 49.3755 49.6271 49.7855 49.8533 50.1667 50.2790 50.7158 51.0251 51.2417 51.3957 51.6776 51.7394 52.1128 52.3881 52.6977 52.9363 53.3849 53.5918 54.0426 54.3548 54.4606 54.8498 55.0366 55.6603 55.8132 56.4355 56.5264 56.5926 57.1228 57.1969 57.6017 57.7087 57.7564 57.9986 58.2112 58.2795 58.5426 58.7159 58.9733 59.2033 59.3521 59.7207 59.9525 60.0614 60.2616 60.5622 60.7781 61.0078 61.1965 61.4907 61.6022 61.7759 62.1391 62.1783 62.4310 62.6674 63.0108 63.0737 63.3069 63.7013 63.8604 64.2023 64.3662 64.4976 64.8167 65.2369 65.3075 65.7242 65.8759 66.1181 66.4956 66.6761 67.1549 67.2029 67.4301 67.7001 67.8992 68.3121 68.6284 69.0046 69.1708 69.4341 69.5635 69.7515 70.1597 70.6514 70.9438 71.0434 71.4934 71.6410 71.9214 71.9769 72.1022 72.3356 72.5096 72.8458 73.1171 73.2989 73.5656 73.6404 73.7742 73.9707 74.0399 74.1678 74.4185 74.7604 75.0559 75.1066 75.6256 75.7389 75.7723 75.9736 76.1685 76.5782 76.6927 76.7510 77.0824 77.2133 77.3616 77.7724 78.0022 78.2396 78.3029 78.5195 78.6951 78.9370 79.1042 79.2418 79.4219 79.5736 79.6135 79.9676 80.0608 80.2998 80.3706 80.5701 80.6876 80.8614 80.9878 81.1482 81.2414 81.3905 81.5819 81.6071 81.7794 81.9203 82.0241 82.2815 82.5221 82.7156 82.9965 83.0632 83.2384 83.3734 83.6680 83.9576 84.1118 84.2989 84.5203 84.7217 84.7435 84.8153 85.2366 85.3346 85.4253 85.5671 85.6300 85.7233 85.8301 86.0018 86.0818 86.3298 86.3592 86.4014 86.6280 86.8149 86.8768 87.0192 87.1070 87.2385 87.3912 87.5636 87.6532 87.8892 87.9491 88.1734 88.2308 88.3597 88.4308 88.7091 88.8241 88.9383 89.0948 89.2080 89.4660 89.6135 89.8716 89.9807 90.0432 90.1317 90.2487 90.4141 90.5272 90.6205 90.7011 90.9318 91.0270 91.0756 91.3845 91.4499 91.5590 91.7475 91.9041 92.0778 92.3061 92.3383 92.5094 92.6913 92.7382 93.0091 93.2053 93.3294 93.4268 93.6709 93.7596 94.0241 94.1935 94.3443 94.5680 94.7857 94.8323 94.9631 95.0539 95.3322 95.5169 95.6966 96.0209 96.3268 96.4812 96.6064 96.6468 96.8863 97.0126 97.0822 97.3508 97.7222 97.8730 97.9635 98.1119 98.2512 98.4060 98.7553 98.9229 98.9964 99.0943 99.1707 99.2966 99.5192 99.6976 100.0135 100.1168 100.4684 100.7030 100.8308 100.9860 101.0397 101.1725 101.2677 101.3624 101.5652 101.6956 101.8219 101.9093 102.1286 102.2907 102.3424 102.6065 102.8632 103.1148 103.2132 103.3096 103.5571 103.6145 103.7715 103.9792 104.1422 104.2722 104.6518 104.8104 105.1032 105.1479 105.2650 105.3644 105.4939 105.8273 106.0598 106.2375 106.4130 106.4905 106.6514 106.8266 107.2631 107.3779 107.5983 107.7144 107.7996 107.9280 108.0772 108.1492 108.1830 108.3400 108.6370 108.7970 108.9867 109.0429 109.3572 109.3645 109.5392 109.7361 109.8058 110.0204 110.2078 110.7179 110.8023 111.0720 111.1223 111.4209 111.4669 111.6125 111.8610 111.9826 112.1574 112.2510 112.4327 112.6103 112.6811 112.9347 113.0969 113.2581 113.4143 113.4456 113.6247 113.7445 113.8686 114.0503 114.1009 114.2192 114.4881 114.5835 114.6872 114.7888 114.9872 115.0908 115.2052 115.3025 115.5377 115.6264 115.8599 115.9467 116.1948 116.2498 116.5175 116.6811 116.8755 117.0266 117.1659 117.2842 117.4693 117.5963 117.7030 117.9020 118.1420 118.1913 118.3045 118.5042 118.7741 118.9175 118.9449 119.0604 119.3740 119.5095 119.6149 119.7181 119.8842 120.1305 120.2889 120.4511 120.5427 120.8266 120.9560 121.1332 121.3787 121.4938 121.7979 122.0075 122.1552 122.2597 122.7780 122.8120 122.9794 123.2802 123.5581 123.6567 123.9097 124.1156 124.5086 124.7115 124.7349 125.2058 125.5653 125.7989 126.3898 126.7215 126.9199 126.9934 127.3857 127.4754 127.7748 127.9923 128.2673 128.5198 128.6040 129.1115 129.1822 129.4599 129.5869 129.9390 130.1229 130.6488 130.7093 130.8015 131.0657 131.1686 131.3933 131.5739 131.7893 131.8935 132.1003 132.3895 132.7084 132.8253 133.1907 133.4122 133.6909 133.8009 134.1731 134.4609 134.9201 135.0030 135.1807 135.5613 135.5678 135.8077 135.9567 136.2194 136.5364 136.6866 136.8060 136.9075 137.2452 137.4024 137.4619 137.9171 138.0473 138.1579 138.4752 138.9135 139.3196 139.4661 140.0059 140.0986 140.5173 140.8653 141.1754 141.3457 141.4131 141.9129 142.0519 142.5614 142.9726 143.3920 143.8203 144.5688 144.6012 144.9057 145.1308 145.3771 145.5824 145.7632 145.8922 146.0793 146.2100 146.5272 146.9216 147.0731 147.3707 147.7871 148.1051 148.2296 148.5533 148.7374 148.8608 148.9992 149.1121 149.2286 149.2975 149.4813 149.6612 149.8847 149.9389 150.1431 150.4199 150.6846 151.1587 151.5860 151.7307 152.0581 152.1832 152.2980 152.6789 152.8490 152.9782 153.0234 153.3219 153.5892 153.7910 153.9888 154.1623 154.4733 154.7808 154.9490 155.1639 155.2585 155.8539 156.0028 156.3721 156.5970 156.7632 157.1756 157.4247 158.1292 158.2740 158.5174 158.5743 158.8179 158.9460 159.2373 159.4271 159.5940 159.9406 160.2433 160.3405 160.6394 160.7596 161.6763 162.6259 164.8966 165.1707 165.9168 167.0987 167.5127 169.4155 169.8922 171.5531 172.5364 175.5742 176.7734 177.8738 178.3164 178.9820 180.7345 182.9472 188.1977 189.3869 190.1461 191.5642 194.8464 196.7488 197.9170 205.8811 206.3866 223.2369 224.1541 226.0366 226.2148 228.3824 296.8433 298.7154 311.4829 622.0703 631.3587 633.0461 634.3488 636.0777 636.2513 636.8399 639.0700 641.2683 642.2110 642.9255 643.5226 645.0677 645.8607 646.3870 646.8911 657.4142 701.2909 906.3318 1199.1611 1211.7733 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.125647 -0.304290 -0.364183 -0.048505 0.115089 -0.176897 -0.041265 -0.219500 -0.244909 0.116848 -0.036246 -0.041645 -0.118418 0.000580 -0.168654 0.276988 -0.065410 -0.227591 -0.239490 -0.122016 -0.257273 0.097218 0.084857 0.091392 0.094022 0.098606 0.098576 0.116030 0.114301 0.067170 0.058166 0.082504 0.061913 0.124269 0.057771 0.048545 0.070425 0.092873 0.077718 0.082833 0.076678 0.088610 0.127417 0.149268 0.072216 0.084301 0.074755 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 17.1256 8.3043 8.3642 7.0485 5.8849 6.1769 6.0413 6.2195 6.2449 5.8832 6.0362 6.0416 6.1184 5.9994 6.1687 5.7230 6.0654 6.2276 6.2395 6.1220 6.2573 0.9028 0.9151 0.9086 0.9060 0.9014 0.9014 0.8840 0.8857 0.9328 0.9418 0.9175 0.9381 0.8757 0.9422 0.9515 0.9296 0.9071 0.9223 0.9172 0.9233 0.9114 0.8726 0.8507 0.9278 0.9157 0.9252 17.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1256 -0.3043 -0.3642 -0.0485 0.1151 -0.1769 -0.0413 -0.2195 -0.2449 0.1168 -0.0362 -0.0416 -0.1184 0.0006 -0.1687 0.2770 -0.0654 -0.2276 -0.2395 -0.1220 -0.2573 0.0972 0.0849 0.0914 0.0940 0.0986 0.0986 0.1160 0.1143 0.0672 0.0582 0.0825 0.0619 0.1243 0.0578 0.0485 0.0704 0.0929 0.0777 0.0828 0.0767 0.0886 0.1274 0.1493 0.0722 0.0843 0.0748 1.1535 1.9919 2.1472 2.9983 3.7154 3.8459 3.7477 3.9016 3.9006 3.9145 3.8530 3.8546 3.9410 3.9522 4.0592 4.1113 3.8714 3.9257 3.9293 3.9906 3.9492 1.0320 0.9999 0.9956 1.0151 1.0125 0.9830 1.0028 1.0065 1.0165 1.0144 0.9962 0.9911 1.0028 1.0140 1.0131 1.0110 1.0074 1.0063 1.0211 1.0048 1.0071 1.0100 1.0024 1.0032 1.0057 1.0029 1.1535 1.9919 2.1472 2.9983 3.7154 3.8459 3.7477 3.9016 3.9006 3.9145 3.8530 3.8546 3.9410 3.9522 4.0592 4.1113 3.8714 3.9257 3.9293 3.9906 3.9492 1.0320 0.9999 0.9956 1.0151 1.0125 0.9830 1.0028 1.0065 1.0165 1.0144 0.9962 0.9911 1.0028 1.0140 1.0131 1.0110 1.0074 1.0063 1.0211 1.0048 1.0071 1.0100 1.0024 1.0032 1.0057 1.0029 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0192 0.9886 0.9633 2.0116 0.9238 0.9571 1.1525 1.4057 1.3793 0.8927 1.3922 0.8927 1.3945 0.9467 1.0307 0.9999 0.9457 0.9766 1.0454 0.9616 0.9782 1.4627 0.9602 1.4436 0.9578 0.9923 0.9426 0.9947 0.9991 0.9817 0.9765 0.9740 0.9366 0.9469 1.0006 0.9994 0.9872 0.9981 0.9971 0.9922 0.9977 0.9968 1.0011 0.9851 0.9944 1.0000 0.9944 0 19 1 9 1 13 2 15 3 4 3 9 3 15 4 5 4 6 5 7 5 10 6 8 6 11 7 17 7 21 7 22 8 18 8 23 8 24 9 25 9 26 10 14 10 27 11 14 11 28 12 13 12 16 12 29 12 30 13 31 13 32 14 33 15 19 16 20 16 34 16 35 17 36 17 37 17 38 18 39 18 40 18 41 19 42 19 43 20 44 20 45 20 46 -0.026034312 -1329.001531938779 24.73464 -24.43604 0.29860 -16.98234 15.88378 -1.09857 -7.84595 7.01027 -0.83568 1.41222 3.58958